ChemSpider 2D Image | L-?-aminosuberic acid | C8H15NO4

L-?-aminosuberic acid

  • Molecular FormulaC8H15NO4
  • Average mass189.209 Da
  • Monoisotopic mass189.100113 Da
  • ChemSpider ID5373155
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S)-2-Aminooctandisäure [German] [ACD/IUPAC Name]
(2S)-2-Aminooctanedioic acid [ACD/IUPAC Name]
224-231-3 [EINECS]
4254-88-0 [RN]
Acide (2S)-2-aminooctanedioïque [French] [ACD/IUPAC Name]
L-?-aminosuberic acid
Octanedioic acid, 2-amino-, (2S)- [ACD/Index Name]
(2S)-2-AMINOOCTANEDIOIC ACID|(2S)-2-AMINOOCTANEDIOIC ACID
(2S)-2-aminosuberic acid
(S)-2-aminooctanedioic acid
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B347Q73CGH [DBID]
CCRIS 4693 [DBID]
UNII:B347Q73CGH [DBID]
UNII-B347Q73CGH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-26218]
    • Safety:

      20/21/22 Novochemy [NC-26218]
      20/21/36/37/39 Novochemy [NC-26218]
      GHS07; GHS09 Novochemy [NC-26218]
      H332; H403 Novochemy [NC-26218]
      P332+P313; P305+P351+P338 Novochemy [NC-26218]
      R22 Novochemy [NC-26218]
      Warning Novochemy [NC-26218]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 385.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 69.6±6.0 kJ/mol
Flash Point: 187.0±26.5 °C
Index of Refraction: 1.506
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -2.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 153.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-008  (Modified Grain method)
    Subcooled liquid VP: 1.15E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.359e+004
       log Kow used: -2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6174.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.839E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.36  (KowWin est)
  Log Kaw used:  -11.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9567
   Biowin2 (Non-Linear Model)     :   0.9381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5347  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3892  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7413
   Biowin6 (MITI Non-Linear Model):   0.7494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3510
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00153 Pa (1.15E-005 mm Hg)
  Log Koa (Koawin est  ): 9.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  0.00076 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.066 
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  0.0573 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1976 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.75
      Log Koc:  1.958 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.334E+010  hours   (9.726E+008 days)
    Half-Life from Model Lake : 2.547E+011  hours   (1.061E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.38e-006       5.68         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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